5-(benzenesulfonyl)-7-cyclohexyl-4-hydroxy-1-(3-tritylimidazol-4-yl)heptan-1-one

C41H44N2O4S — CID 54011667

IUPAC5-(benzenesulfonyl)-7-cyclohexyl-4-hydroxy-1-(3-tritylimidazol-4-yl)heptan-1-one
SMILESO=C(CCC(O)C(CCC1CCCCC1)S(=O)(=O)c1ccccc1)c1cncn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H44N2O4S/c44-38(27-28-39(45)40(29-26-32-16-6-1-7-17-32)48(46,47)36-24-14-5-15-25-36)37-30-42-31-43(37)41(33-18-8-2-9-19-33,34-20-10-3-11-21-34)35-22-12-4-13-23-35/h2-5,8-15,18-25,30-32,39-40,45H,1,6-7,16-17,26-29H2
InChIKeyKSUIGHLFSKQTHJ-UHFFFAOYSA-N
MW660.88 g/mol
LogP8.25
Rot. Bonds14

About 5-(benzenesulfonyl)-7-cyclohexyl-4-hydroxy-1-(3-tritylimidazol-4-yl)heptan-1-one

5-(benzenesulfonyl)-7-cyclohexyl-4-hydroxy-1-(3-tritylimidazol-4-yl)heptan-1-one (PubChem CID 54011667) has the molecular formula C41H44N2O4S and a molecular weight of 660.88 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-7-cyclohexyl-4-hydroxy-1-(3-tritylimidazol-4-yl)heptan-1-one.

Molecular Properties

Compound Name5-(benzenesulfonyl)-7-cyclohexyl-4-hydroxy-1-(3-tritylimidazol-4-yl)heptan-1-one
PubChem CID54011667
Molecular FormulaC41H44N2O4S
Molecular Weight660.88 g/mol
Exact Mass660.30
IUPAC Name5-(benzenesulfonyl)-7-cyclohexyl-4-hydroxy-1-(3-tritylimidazol-4-yl)heptan-1-one
SMILESO=C(CCC(O)C(CCC1CCCCC1)S(=O)(=O)c1ccccc1)c1cncn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H44N2O4S/c44-38(27-28-39(45)40(29-26-32-16-6-1-7-17-32)48(46,47)36-24-14-5-15-25-36)37-30-42-31-43(37)41(33-18-8-2-9-19-33,34-20-10-3-11-21-34)35-22-12-4-13-23-35/h2-5,8-15,18-25,30-32,39-40,45H,1,6-7,16-17,26-29H2
InChIKeyKSUIGHLFSKQTHJ-UHFFFAOYSA-N
XLogP8.25
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.88
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-7-cyclohexyl-4-hydroxy-1-(3-tritylimidazol-4-yl)heptan-1-one?
The IUPAC name of 5-(benzenesulfonyl)-7-cyclohexyl-4-hydroxy-1-(3-tritylimidazol-4-yl)heptan-1-one (CID 54011667) is 5-(benzenesulfonyl)-7-cyclohexyl-4-hydroxy-1-(3-tritylimidazol-4-yl)heptan-1-one.
What is the SMILES notation for 5-(benzenesulfonyl)-7-cyclohexyl-4-hydroxy-1-(3-tritylimidazol-4-yl)heptan-1-one?
The canonical SMILES for 5-(benzenesulfonyl)-7-cyclohexyl-4-hydroxy-1-(3-tritylimidazol-4-yl)heptan-1-one is O=C(CCC(O)C(CCC1CCCCC1)S(=O)(=O)c1ccccc1)c1cncn1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-(benzenesulfonyl)-7-cyclohexyl-4-hydroxy-1-(3-tritylimidazol-4-yl)heptan-1-one?
The InChIKey is KSUIGHLFSKQTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44N2O4S/c44-38(27-28-39(45)40(29-26-32-16-6-1-7-17-32)48(46,47)36-24-14-5-15-25-36)37-30-42-31-43(37)41(33-18-8-2-9-19-33,34-20-10-3-11-21-34)35-22-12-4-13-23-35/h2-5,8-15,18-25,30-32,39-40,45H,1,6-7,16-17,26-29H2.
What are the key properties of 5-(benzenesulfonyl)-7-cyclohexyl-4-hydroxy-1-(3-tritylimidazol-4-yl)heptan-1-one?
5-(benzenesulfonyl)-7-cyclohexyl-4-hydroxy-1-(3-tritylimidazol-4-yl)heptan-1-one has a molecular weight of 660.88 g/mol, XLogP of 8.25, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-7-cyclohexyl-4-hydroxy-1-(3-tritylimidazol-4-yl)heptan-1-one is sourced from PubChem (CID 54011667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).